(2R)-N-(3-acetylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide

C23H31N3O3+2 — CID 9130126

IUPAC(2R)-N-(3-acetylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCOc1ccc(C[NH+]2CC[NH+]([C@H](C)C(=O)Nc3cccc(C(C)=O)c3)CC2)cc1
InChIInChI=1S/C23H29N3O3/c1-17(23(28)24-21-6-4-5-20(15-21)18(2)27)26-13-11-25(12-14-26)16-19-7-9-22(29-3)10-8-19/h4-10,15,17H,11-14,16H2,1-3H3,(H,24,28)/p+2/t17-/m1/s1
InChIKeyINQIIENRUJSUSH-QGZVFWFLSA-P
MW397.52 g/mol
LogP0.21
Rot. Bonds7

About (2R)-N-(3-acetylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide

(2R)-N-(3-acetylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide (PubChem CID 9130126) has the molecular formula C23H31N3O3+2 and a molecular weight of 397.52 g/mol. Its IUPAC name is (2R)-N-(3-acetylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-(3-acetylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
PubChem CID9130126
Molecular FormulaC23H31N3O3+2
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name(2R)-N-(3-acetylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCOc1ccc(C[NH+]2CC[NH+]([C@H](C)C(=O)Nc3cccc(C(C)=O)c3)CC2)cc1
InChIInChI=1S/C23H29N3O3/c1-17(23(28)24-21-6-4-5-20(15-21)18(2)27)26-13-11-25(12-14-26)16-19-7-9-22(29-3)10-8-19/h4-10,15,17H,11-14,16H2,1-3H3,(H,24,28)/p+2/t17-/m1/s1
InChIKeyINQIIENRUJSUSH-QGZVFWFLSA-P
XLogP0.21
TPSA64.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)propanamide
CID 9389780
(2S)-N-(3-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9258737
(2R)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide
CID 9130658
(2S)-N-(4-acetylphenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8721092
(2R)-N-(3-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
CID 9390981
(2S)-N-(3-acetylphenyl)-2-(4-acetylpiperazin-1-ium-1-yl)propanamide
CID 8904387
(2S)-N-(4-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9258730
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 9389666
(2S)-N-(1-adamantyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9130350
(2S)-N-(3-acetylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 9130125
(2S)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 8681664
(2R)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)propanamide
CID 9494130

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-acetylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
The IUPAC name of (2R)-N-(3-acetylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide (CID 9130126) is (2R)-N-(3-acetylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide.
What is the SMILES notation for (2R)-N-(3-acetylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
The canonical SMILES for (2R)-N-(3-acetylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide is COc1ccc(C[NH+]2CC[NH+]([C@H](C)C(=O)Nc3cccc(C(C)=O)c3)CC2)cc1.
What is the InChIKey of (2R)-N-(3-acetylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
The InChIKey is INQIIENRUJSUSH-QGZVFWFLSA-P. The full InChI is InChI=1S/C23H29N3O3/c1-17(23(28)24-21-6-4-5-20(15-21)18(2)27)26-13-11-25(12-14-26)16-19-7-9-22(29-3)10-8-19/h4-10,15,17H,11-14,16H2,1-3H3,(H,24,28)/p+2/t17-/m1/s1.
What are the key properties of (2R)-N-(3-acetylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
(2R)-N-(3-acetylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide has a molecular weight of 397.52 g/mol, XLogP of 0.21, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-acetylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide is sourced from PubChem (CID 9130126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).